2-[[5-nitro-6-[(2-propan-2-ylphenyl)amino]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[5-nitro-6-[(2-propan-2-ylphenyl)amino]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid Openeye Name: 2-[[6-(2-isopropylanilino)-5-nitro-pyrimidin-4-yl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[5-nitro-6-(2-propan-2-ylanilino)-4-pyrimidinyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[5-nitro-6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid Traditional Name: 2-[[6-(2-isopropylanilino)-5-nitro-pyrimidin-4-yl]amino]-3-phenyl-propionic acid Formula: C22H23N5O4 MolecularWeight: 421.44912

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1NC2=C(C(=NC=N2)NC(CC3=CC=CC=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=CC=C1NC2=C(C(=NC=N2)NC(CC3=CC=CC=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C22H23N5O4/c1-14(2)16-10-6-7-11-17(16)25-20-19(27(30)31)21(24-13-23-20)26-18(22(28)29)12-15-8-4-3-5-9-15/h3-11,13-14,18H,12H2,1-2H3,(H,28,29)(H2,23,24,25,26)